ethyl({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 740105
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(cc1)F)CCn1cccn1
• InChI: InChI=1S/C17H20FN5/c1-2-22(10-11-23-9-3-8-20-23)13-15-12-19-21-17(15)14-4-6-16(18)7-5-14/h3-9,12H,2,10-11,13H2,1H3,(H,19,21)
• InChIKey: LBKYDGQIXQXTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: ethyl({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-ethyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.501381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.024741711
• LogD (pH = 7.4): 1.6886867
• Log P: 2.980993
• 摩尔折射率: 101.0097 cm^3
• 极化性: 34.783943 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.04
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7